Natural Product: ENC003437

NPs Basic Information

Download MOL File
Name
3-Oxo-4alpha-isobutyl-3,4-dihydro1H-pyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
Molecular Formula C12H15NO3
IUPAC Name*
(4S)-4-(2-methylpropyl)-3-oxo-1,4-dihydropyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
SMILES
CC(C)C[C@H]1C(=O)OCC2=CC=C(N12)C=O
InChI
InChI=1S/C12H15NO3/c1-8(2)5-11-12(15)16-7-10-4-3-9(6-14)13(10)11/h3-4,6,8,11H,5,7H2,1-2H3/t11-/m0/s1
InChIKey
JIDALDBSXBQUJI-NSHDSACASA-N
Synonyms
J3.530.769I; (S)-4-isobutyl-3-oxo-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde; 3-Oxo-4alpha-isobutyl-3,4-dihydro1H-pyrrolo[2,1-c][1,4]oxazine-6-carbaldehyde
CAS NA
PubChem CID 132594744
ChEMBL ID NA
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic acids and derivat
      • Class: Carboxylic acids and deri
        • Subclass: Amino acids, peptides, an
          • Direct Parent: Alpha amino acid esters

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference
Endophyte ID Endophyte Name Family Genus Taxonomy ID GenBank ID Closest GenBank ID Reference

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name
Bioactivity Name Target ID Target Name Target Type Target Organism Target Organism ID Potency of Bioactivity Activity Type Value Unit Endophyte ID Endophyte Name

NPs Physi-Chem Properties

Molecular Weight: 221.25 ALogp: 1.8
HBD: 0 HBA: 3
Rotatable Bonds: 3 Lipinski's rule of five: Accepted
Polar Surface Area: 48.3 Aromatic Rings: 2
Heavy Atoms: 16 QED Weighted: 0.582

NPs ADMET Properties*

ADMET: Absorption

Caco-2 Permeability: -4.509 MDCK Permeability: 0.00003370
Pgp-inhibitor: 0 Pgp-substrate: 0.003
Human Intestinal Absorption (HIA): 0.005 20% Bioavailability (F20%): 0.005
30% Bioavailability (F30%): 0.002

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.83 Plasma Protein Binding (PPB): 34.11%
Volume Distribution (VD): 1.06 Fu: 64.35%

ADMET: Metabolism

CYP1A2-inhibitor: 0.865 CYP1A2-substrate: 0.091
CYP2C19-inhibitor: 0.82 CYP2C19-substrate: 0.541
CYP2C9-inhibitor: 0.614 CYP2C9-substrate: 0.633
CYP2D6-inhibitor: 0.011 CYP2D6-substrate: 0.266
CYP3A4-inhibitor: 0.094 CYP3A4-substrate: 0.337

ADMET: Excretion

Clearance (CL): 11.044 Half-life (T1/2): 0.637

ADMET: Toxicity

hERG Blockers: 0.03 Human Hepatotoxicity (H-HT): 0.146
Drug-inuced Liver Injury (DILI): 0.755 AMES Toxicity: 0.006
Rat Oral Acute Toxicity: 0.011 Maximum Recommended Daily Dose: 0.483
Skin Sensitization: 0.155 Carcinogencity: 0.232
Eye Corrosion: 0.008 Eye Irritation: 0.434
Respiratory Toxicity: 0.369
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

Similar NPs Similar Drugs
NPs ID NPs 2D Structure Similarity Score TTD ID Drug 2D Structure Similarity Score
ENC003324 0.523 D0R2KF 0.218
ENC004822 0.280 D09PJX 0.213
ENC001970 0.280 D06HLY 0.211
ENC001909 0.260 D0W1QI 0.207
ENC005470 0.256 D06BYV 0.203
ENC000026 0.254 D03CUF 0.203
ENC005999 0.253 D0R1QE 0.200
ENC005848 0.250 D06IXT 0.200
ENC000834 0.250 D09SSC 0.200
ENC001907 0.250 D08EOD 0.197
*Note: the compound similarity was calculated by RDKIT.